5SBZ
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z768399682
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91808 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 30.942, 82.239, 32.234 |
| Unit cell angles | 90.00, 117.90, 90.00 |
Refinement procedure
| Resolution | 41.120 - 1.170 |
| R-factor | 0.1447 |
| Rwork | 0.144 |
| R-free | 0.16620 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2jcp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.4 (20-APR-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 82.270 | 82.270 | 1.190 |
| High resolution limit [Å] | 1.170 | 6.410 | 1.170 |
| Rmerge | 0.062 | 0.047 | 0.233 |
| Rmeas | 0.074 | 0.057 | 0.330 |
| Rpim | 0.039 | 0.030 | 0.233 |
| Total number of observations | 107603 | 1124 | 130 |
| Number of reflections | 32021 | ||
| <I/σ(I)> | 25 | 61.6 | 3 |
| Completeness [%] | 66.9 | 99.5 | 4.2 |
| Redundancy | 3.4 | 3.7 | 1.3 |
| CC(1/2) | 0.986 | 0.987 | 0.896 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 200mM ammonium sulphate, 100mM MES, 24% PEG 5,000 MME |
